tert-butyl 4-[5-[3-[2-(difluoromethoxy)benzoyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate

C30H31F2N5O4 — CID 140680564

About tert-butyl 4-[5-[3-[2-(difluoromethoxy)benzoyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[3-[2-(difluoromethoxy)benzoyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 140680564) has the molecular formula C30H31F2N5O4 and a molecular weight of 563.61 g/mol. Its IUPAC name is tert-butyl 4-[5-[3-[2-(difluoromethoxy)benzoyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[3-[2-(difluoromethoxy)benzoyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 140680564
• Molecular Formula: C30H31F2N5O4
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.23
• IUPAC Name: tert-butyl 4-[5-[3-[2-(difluoromethoxy)benzoyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate
• SMILES: Cc1nc2ccc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)cn2c1C(=O)c1ccccc1OC(F)F
• InChI: InChI=1S/C30H31F2N5O4/c1-19-26(27(38)22-7-5-6-8-23(22)40-28(31)32)37-18-21(10-12-25(37)34-19)20-9-11-24(33-17-20)35-13-15-36(16-14-35)29(39)41-30(2,3)4/h5-12,17-18,28H,13-16H2,1-4H3
• InChIKey: PQHRTYBGKWYCFU-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 89.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[3-[2-(difluoromethoxy)benzoyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[3-[2-(difluoromethoxy)benzoyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 140680564) is tert-butyl 4-[5-[3-[2-(difluoromethoxy)benzoyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[3-[2-(difluoromethoxy)benzoyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[3-[2-(difluoromethoxy)benzoyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate is Cc1nc2ccc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)cn2c1C(=O)c1ccccc1OC(F)F.

What is the InChIKey of tert-butyl 4-[5-[3-[2-(difluoromethoxy)benzoyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate?

The InChIKey is PQHRTYBGKWYCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N5O4/c1-19-26(27(38)22-7-5-6-8-23(22)40-28(31)32)37-18-21(10-12-25(37)34-19)20-9-11-24(33-17-20)35-13-15-36(16-14-35)29(39)41-30(2,3)4/h5-12,17-18,28H,13-16H2,1-4H3.

What are the key properties of tert-butyl 4-[5-[3-[2-(difluoromethoxy)benzoyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[5-[3-[2-(difluoromethoxy)benzoyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 563.61 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[3-[2-(difluoromethoxy)benzoyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 140680564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).